ChemSpider 2D Image | 3-Acetyl-7-hydroxy-chromen-2-one | C11H8O4

3-Acetyl-7-hydroxy-chromen-2-one

  • Molecular FormulaC11H8O4
  • Average mass204.179 Da
  • Monoisotopic mass204.042252 Da
  • ChemSpider ID4537381

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10441-27-7 [RN]
2H-1-Benzopyran-2-one, 3-acetyl-7-hydroxy- [ACD/Index Name]
3-Acetyl-7-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Acetyl-7-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-Acétyl-7-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-Acetyl-7-hydroxy-chromen-2-one
[10441-27-7]
3-Acetyl-7-Hydroxy-1H-Chromen-2-One
3-acetyl-7-hydroxy-2{H}-chromen-2-one
3-acetyl-7-hydroxy-2-oxochromene
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01545_FLUKA [DBID]
CBDivE_005922 [DBID]
EU-0017123 [DBID]
ZINC00047516 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 473.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 195.2±22.2 °C
Index of Refraction: 1.620
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.93
ACD/KOC (pH 5.5): 179.15
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 4.50
ACD/KOC (pH 7.4): 81.29
Polar Surface Area: 64 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 144.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-007  (Modified Grain method)
    Subcooled liquid VP: 6.68E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.608e+004
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16796 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -10.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9472
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7996  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6616
   Biowin6 (MITI Non-Linear Model):   0.6916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2574
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000891 Pa (6.68E-006 mm Hg)
  Log Koa (Koawin est  ): 11.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  0.0401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9302 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.142 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.45
      Log Koc:  1.829 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.734E+009  hours   (1.139E+008 days)
    Half-Life from Model Lake : 2.983E+010  hours   (1.243E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.13e-006       2.27         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr




                    

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